GENERAL INFO

Title: 000238855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N8O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1602.92933214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2733 3.8983 -3.2942 7.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6136 -150.5480 -158.3446 21.2743 -21.1549 -8.1259

JOB |

Energies

Energy Value Units
SCF Done: -1602.92934742 Eh
Zero-point correction 0.296011 Eh
Thermal correction to Energy 0.319586 Eh
Thermal correction to Enthalpy 0.320530 Eh
Thermal correction to Gibbs Free Energy 0.238550 Eh
Sum of electronic and zero-point Energies -1602.633336 Eh
Sum of electronic and thermal Energies -1602.609762 Eh
Sum of electronic and thermal Enthalpies -1602.608818 Eh
Sum of electronic and thermal Free Energies -1602.690798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9628 -4.3667 3.1865 7.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6934 -154.6596 -158.1219 26.3870 -14.4770 -6.3353

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